分子电性距离矢量用于酯的定量结构-色谱保留相关研究  

APPLICATION OF MOLECULAR ELECTRONEGATIVITY DISTANCE VECTOR IN QUANTITATIVE STRUCTURE-RETENTION RELATIONSHIP RESEARCH OF ESTERS

作　　者：王伟[1] 张生万[2] 李美萍[2] 胡永钢[1] 杨李[1] 

机构地区：[1]山西大学化学化工学院,太原030006 [2]山西大学生命科学与技术学院,太原030006

出　　处：《化学分析计量》2008年第1期20-23,共4页Chemical Analysis And Meterage

基　　金：山西省科委攻关基金项目(2006031204)

摘　　要：分子电性距离矢量(MEDV)是一种描述分子二维结构的拓扑描述子,由4种类型原子间相互作用的10个元素组成。通过引入原子属性和原子类型的概念构建的MEDV,适用于描述含多个杂原子、饱和键与不饱和键、环和非环等分子结构特征。利用MEDV对73个酯在不同固定相、不同柱温下219个样本的气相色谱保留指数值(RI)建立多元线性回归模型,其相关系数r=0.9957,继以留一法(Leave-one-out)进行交互检验,相关系数rCV=0.9950。建模结果显示,MEDV具有很好的结构选择性,所建定量结构-保留关系(QSRR)模型具有良好的稳定性和预测能力,较好地揭示了酯类化合物在不同固定相、不同柱温下气相色谱保留指数的变化规律。Molecular electronegativity distance vector（MEDV） , based on the two -dimensional topological structure, consists of 10 parameters which express the interaction between four types of atoms. By introducing the concepts of atomic type and atomic attribute, MEDV was applicable to various molecular structures which contain the multiple bonds and heteroatom. For the gas -chromatograph retention index （RI） of 219 samples of 73 esters on the different stationary phase and temperature of column, the multiple linear regression QSRR models were established , the correlation coefficient was 0.995 7. The leaveone - out cross - validation technique was applied, the corresponding correlation coefficient was 0. 995 0. The results showed that MEDV was an excellent topological index with good structural selectivity, the quantitative structure retention relationship （QSRR） model had good stability and predictability. The model can elucidate the change rule of the gas chromatographic retention indices for esters.

关 键 词：分子电性距离矢量 定量结构-色谱保留关系 酯 气相色谱保留指数 

分 类 号：O621.13[理学—有机化学]